1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid

C9H14N2O3 — CID 167076187

IUPAC1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CN(CC)C1
InChIInChI=1S/C9H14N2O3/c1-3-7(12)10-9(8(13)14)5-11(4-2)6-9/h3H,1,4-6H2,2H3,(H,10,12)(H,13,14)
InChIKeyOBEWLEDHBQSISF-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.55
Rot. Bonds4

About 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid

1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid (PubChem CID 167076187) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
PubChem CID167076187
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
SMILESC=CC(=O)NC1(C(=O)O)CN(CC)C1
InChIInChI=1S/C9H14N2O3/c1-3-7(12)10-9(8(13)14)5-11(4-2)6-9/h3H,1,4-6H2,2H3,(H,10,12)(H,13,14)
InChIKeyOBEWLEDHBQSISF-UHFFFAOYSA-N
XLogP-0.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-Dioxopyrrol-1-yl)azetidine-3-carboxylic acid
CID 134249524
3-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoic acid
CID 134329095
1-Propan-2-yl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
CID 135165509
1-Methyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid
CID 135175940
3-[[(Z)-3-carboxyprop-2-enoyl]amino]azetidine-3-carboxylic acid
CID 138706157
3-(2,5-Dioxopyrrol-1-yl)-1-methylazetidine-3-carboxylic acid
CID 158348982
(2R)-2-methyl-4-prop-2-enoylpiperazine-2-carboxylic acid
CID 175568118
Carboxymethyl-dimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium
CID 88537522

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
The IUPAC name of 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid (CID 167076187) is 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
The canonical SMILES for 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid is C=CC(=O)NC1(C(=O)O)CN(CC)C1.
What is the InChIKey of 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
The InChIKey is OBEWLEDHBQSISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-7(12)10-9(8(13)14)5-11(4-2)6-9/h3H,1,4-6H2,2H3,(H,10,12)(H,13,14).
What are the key properties of 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid?
1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of -0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(prop-2-enoylamino)azetidine-3-carboxylic acid is sourced from PubChem (CID 167076187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).